Zr3Cu8
Alexandria ALEXAlex-ID: agm005291398 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B8_32_spg62
Zr3Cu8
2024-10-19 23:23:59
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291398).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005291398
data_agm005291398
_cell_length_a 7.89525
_cell_length_b 8.21658
_cell_length_c 10.01800
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 649.88669
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zr1 Zr 0.56148 0.44729 0.36009 1.00000
Zr2 Zr 0.06148 0.05271 0.13991 1.00000
Zr3 Zr 0.43852 0.94729 0.63991 1.00000
Zr4 Zr 0.93852 0.55271 0.86009 1.00000
Zr5 Zr 0.43852 0.55271 0.63991 1.00000
Zr6 Zr 0.93852 0.94729 0.86009 1.00000
Zr7 Zr 0.56148 0.05271 0.36009 1.00000
Zr8 Zr 0.06148 0.44729 0.13991 1.00000
Zr9 Zr 0.96240 0.25000 0.45277 1.00000
Zr10 Zr 0.46240 0.25000 0.04723 1.00000
Zr11 Zr 0.03760 0.75000 0.54723 1.00000
Zr12 Zr 0.53760 0.75000 0.95277 1.00000
Cu1 Cu 0.87847 0.57811 0.34011 1.00000
Cu2 Cu 0.37847 0.92189 0.15989 1.00000
Cu3 Cu 0.12153 0.07811 0.65989 1.00000
Cu4 Cu 0.62153 0.42189 0.84011 1.00000
Cu5 Cu 0.12153 0.42189 0.65989 1.00000
Cu6 Cu 0.62153 0.07811 0.84011 1.00000
Cu7 Cu 0.87847 0.92189 0.34011 1.00000
Cu8 Cu 0.37847 0.57811 0.15989 1.00000
Cu9 Cu 0.69893 0.50014 0.09340 1.00000
Cu10 Cu 0.19893 0.99986 0.40660 1.00000
Cu11 Cu 0.30107 0.00014 0.90660 1.00000
Cu12 Cu 0.80107 0.49986 0.59340 1.00000
Cu13 Cu 0.30107 0.49986 0.90660 1.00000
Cu14 Cu 0.80107 0.00014 0.59340 1.00000
Cu15 Cu 0.69893 0.99986 0.09340 1.00000
Cu16 Cu 0.19893 0.50014 0.40660 1.00000
Cu17 Cu 0.78225 0.25000 0.22573 1.00000
Cu18 Cu 0.28225 0.25000 0.27427 1.00000
Cu19 Cu 0.21775 0.75000 0.77427 1.00000
Cu20 Cu 0.71775 0.75000 0.72573 1.00000
Cu21 Cu 0.61625 0.25000 0.59845 1.00000
Cu22 Cu 0.11625 0.25000 0.90155 1.00000
Cu23 Cu 0.38375 0.75000 0.40155 1.00000
Cu24 Cu 0.88375 0.75000 0.09845 1.00000
Cu25 Cu 0.86931 0.25000 0.73448 1.00000
Cu26 Cu 0.36931 0.25000 0.76552 1.00000
Cu27 Cu 0.13069 0.75000 0.26552 1.00000
Cu28 Cu 0.63069 0.75000 0.23448 1.00000
Cu29 Cu 0.82313 0.25000 0.98313 1.00000
Cu30 Cu 0.32313 0.25000 0.51687 1.00000
Cu31 Cu 0.17687 0.75000 0.01687 1.00000
Cu32 Cu 0.67687 0.75000 0.48313 1.00000
